CID 214683

33695-07-7

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
C1CC(C2=C(C1)SC(=N2)C3=CN=CC=C3)C(=O)O
InChI
InChI=1S/C13H12N2O2S/c16-13(17)9-4-1-5-10-11(9)15-12(18-10)8-3-2-6-14-7-8/h2-3,6-7,9H,1,4-5H2,(H,16,17)
InChIKey
BPUHIGDYOVOKHD-UHFFFAOYSA-N
Compound name
2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.06195 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06923 156.1
[M+Na]+ 283.05117 164.3
[M-H]- 259.05467 159.9
[M+NH4]+ 278.09577 172.8
[M+K]+ 299.02511 159.8
[M+H-H2O]+ 243.05921 149.0
[M+HCOO]- 305.06015 169.3
[M+CH3COO]- 319.07580 167.4
[M+Na-2H]- 281.03662 157.5
[M]+ 260.06140 155.8
[M]- 260.06250 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe